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Compound Detail

CHEMBL58699

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Cc1cccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58699
Phase Preclinical
Structure Type MOL
InChI Key MYNLMIGJXBPKMR-QFIPXVFZSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
4.49
ALogP
3
HBA
2
HBD
73.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N4O2
MW 404.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.83

Activity Summary

IC50 7 meas. best 9.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 9.55 9.55 0.3 4
Cholecystokinin receptor type A
CHEMBL2871
 IC50 5.75 5.75 1797.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor IC50 = 0.28 nM 9.55 Binding activity against Cholecystokinin type B receptor from guinea pig cortex ... 8145219
Gastrin/cholecystokinin type B receptor IC50 = 0.28 nM 9.55 Inhibition of ligand binding to Cholecystokinin type B receptor from guinea pig ... 9258356
Gastrin/cholecystokinin type B receptor IC50 = 0.28 nM 9.55 In vitro test for inhibition of [125I]CCK binding to Cholecystokinin type B rece... -
Gastrin/cholecystokinin type B receptor IC50 = 0.28 nM 9.55 Binding affinity towards Cholecystokinin type B receptor was measured by displac... -
Cholecystokinin receptor type A IC50 = 1797.0 nM 5.75 Binding activity against Cholecystokinin type A receptor from rat pancreas using... 8145219
Cholecystokinin receptor type A IC50 = 1800.0 nM 5.75 Inhibition of ligand binding to Cholecystokinin type A receptor from rat pancrea... 9258356
Cholecystokinin receptor type A IC50 = 1797.0 nM 5.75 In vitro test for inhibition of [125I]CCK binding to Cholecystokinin type A rece... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00399-E No relevant target 2
8145219 10.1021/jm00032a002 Cholecystokinin receptor type A 1
8145219 10.1021/jm00032a002 Gastrin/cholecystokinin type B receptor 1
9258356 10.1021/jm9608523 Gastrin/cholecystokinin type B receptor 1
9258356 10.1021/jm9608523 Cholecystokinin receptor type A 1
- 10.1016/S0960-894X(01)80987-2 Gastrin/cholecystokinin type B receptor 1
- 10.1016/S0960-894X(01)80987-2 Cholecystokinin receptor type A 1
- 10.1016/0960-894X(95)00399-E Gastrin/cholecystokinin type B receptor 1
- 10.1016/0960-894X(95)00399-E Unchecked 1

Data from ChEMBL 36 via Core Engine